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Binding mode of four adenosine A2AAR agonists with different efficacies.

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posted on 24.11.2021, 18:34 by Willem Jespers, Laura H. Heitman, Adriaan P. IJzerman, Eddy Sotelo, Gerard J. P. van Westen, Johan Åqvist, Hugo Gutiérrez-de-Terán

(A, B) Top panels show the experimental pose of full agonists adenosine (A, PDB code 2YDV [31]) and CGS21680 (B, PDB code 4UG2 [13]). (C, D) Bottom panels show the docking model obtained for partial agonists LUF5834 (C) [29] and 10n (D) [28]. The key residues common for ligand-receptor (N2536.55, E169EL2 and F168EL2) [18] are shown in sticks. The ribose binding site is denoted in a dotted circle, with interacting residues associated with ligand activation shown in sticks.